1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C21H28N4O3 — CID 111008177

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111008177) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
• PubChem CID: 111008177
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
• SMILES: C/N=C(/NCC1COc2ccccc2O1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C21H28N4O3/c1-22-21(23-13-16-15-27-19-7-2-3-8-20(19)28-16)24-14-17(18-9-6-12-26-18)25-10-4-5-11-25/h2-3,6-9,12,16-17H,4-5,10-11,13-15H2,1H3,(H2,22,23,24)
• InChIKey: QGSQZRGOCBLRSL-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111008177) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCC1COc2ccccc2O1)NCC(c1ccco1)N1CCCC1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?

The InChIKey is QGSQZRGOCBLRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-22-21(23-13-16-15-27-19-7-2-3-8-20(19)28-16)24-14-17(18-9-6-12-26-18)25-10-4-5-11-25/h2-3,6-9,12,16-17H,4-5,10-11,13-15H2,1H3,(H2,22,23,24).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 384.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111008177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).